CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-233.234203
Energy at 298.15K	-233.245102
Nuclear repulsion energy	232.945933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3087	12.83
2	A	3159	3022	29.22
3	A	3143	3007	16.72
4	A	3115	2980	38.49
5	A	3108	2973	20.75
6	A	3100	2966	16.30
7	A	3094	2961	8.98
8	A	3054	2922	51.13
9	A	3053	2921	23.18
10	A	3048	2916	16.11
11	A	1738	1663	2.15
12	A	1548	1481	1.60
13	A	1546	1479	10.33
14	A	1542	1476	11.39
15	A	1531	1464	1.50
16	A	1525	1459	2.94
17	A	1454	1391	5.17
18	A	1374	1315	3.49
19	A	1345	1287	2.30
20	A	1337	1279	5.95
21	A	1314	1257	1.27
22	A	1270	1215	1.98
23	A	1257	1203	1.30
24	A	1203	1151	2.29
25	A	1178	1127	0.90
26	A	1111	1063	0.69
27	A	1054	1008	6.63
28	A	1052	1006	7.38
29	A	1037	992	2.53
30	A	942	901	2.18
31	A	918	878	0.79
32	A	907	868	0.94
33	A	881	843	0.30
34	A	844	807	9.04
35	A	818	782	9.49
36	A	655	627	2.96
37	A	579	554	0.18
38	A	431	412	5.53
39	A	312	299	0.64
40	A	239	229	3.33
41	A	174	167	0.84
42	A	132	126	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.756	0.078	-0.001
H2	-0.335	2.181	-0.079
C3	0.025	1.161	-0.024
H4	-2.648	-0.445	0.863
H5	-2.595	-0.567	-0.898
H6	-2.680	1.031	-0.125
C7	-2.252	0.029	-0.043
H8	-0.012	-1.576	1.167
H9	-0.265	-1.982	-0.542
C10	0.069	-1.193	0.141
H11	1.715	-0.882	-1.238
H12	2.269	-1.237	0.413
C13	1.513	-0.715	-0.177
H14	1.862	1.045	1.106
H15	2.121	1.364	-0.617
C16	1.497	0.818	0.096

	C1	H2	C3	H4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	H15	C16
C1		2.1458	1.3349	2.1444	2.1448	2.1509	1.4971	2.1572	2.1855	1.5224	2.9257	3.3245	2.4103	3.0022	3.2113	2.3734
H2	2.1458		1.0830	3.6238	3.6505	2.6127	2.8821	3.9711	4.1886	3.4052	3.8631	4.3246	3.4363	2.7421	2.6432	2.2897
C3	1.3349	1.0830		3.2415	3.2570	2.7101	2.5424	2.9848	3.1977	2.3601	2.9159	3.3130	2.3992	2.1600	2.1881	1.5164
H4	2.1444	3.6238	3.2415		1.7661	1.7765	1.0969	2.8843	3.1644	2.9094	4.8623	5.0006	4.2974	4.7555	5.3111	4.4003
H5	2.1448	3.6505	3.2570	1.7661		1.7772	1.0966	3.4568	2.7487	2.9268	4.3345	5.0813	4.1731	5.1450	5.1033	4.4322
H6	2.1509	2.6127	2.7101	1.7765	1.7772		1.0929	3.9479	3.8839	3.5467	4.9212	5.4708	4.5427	4.7060	4.8380	4.1886
C7	1.4971	2.8821	2.5424	1.0969	1.0966	1.0929		3.0096	2.8703	2.6297	4.2419	4.7169	3.8401	4.3903	4.6081	3.8334
H8	2.1572	3.9711	2.9848	2.8843	3.4568	3.9479	3.0096		1.7737	1.0982	3.0411	2.4263	2.2073	3.2226	4.0473	3.0258
H9	2.1855	4.1886	3.1977	3.1644	2.7487	3.8839	2.8703	1.7737		1.0948	2.3698	2.8082	2.2135	4.0494	4.1104	3.3687
C10	1.5224	3.4052	2.3601	2.9094	2.9268	3.5467	2.6297	1.0982	1.0948		2.1696	2.2170	1.5538	3.0257	3.3655	2.4668
H11	2.9257	3.8631	2.9159	4.8623	4.3345	4.9212	4.2419	3.0411	2.3698	2.1696		1.7771	1.0934	3.0378	2.3654	2.1715
H12	3.3245	4.3246	3.3130	5.0006	5.0813	5.4708	4.7169	2.4263	2.8082	2.2170	1.7771		1.0914	2.4194	2.8020	2.2179
C13	2.4103	3.4363	2.3992	4.2974	4.1731	4.5427	3.8401	2.2073	2.2135	1.5538	1.0934	1.0914		2.2053	2.2108	1.5568
H14	3.0022	2.7421	2.1600	4.7555	5.1450	4.7060	4.3903	3.2226	4.0494	3.0257	3.0378	2.4194	2.2053		1.7720	1.0978
H15	3.2113	2.6432	2.1881	5.3111	5.1033	4.8380	4.6081	4.0473	4.1104	3.3655	2.3654	2.8020	2.2108	1.7720		1.0941
C16	2.3734	2.2897	1.5164	4.4003	4.4322	4.1886	3.8334	3.0258	3.3687	2.4668	2.1715	2.2179	1.5568	1.0978	1.0941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H2	124.790	C1	C3	C16	112.537
C1	C7	H4	110.567	C1	C7	H5	110.618
C1	C7	H6	111.332	C1	C10	H8	109.744
C1	C10	H9	112.215	C1	C10	C13	103.161
H2	C3	C16	122.625	C3	C1	C7	127.627
C3	C1	C10	111.205	C3	C16	C13	102.637
C3	C16	H14	110.405	C3	C16	H15	112.911
H4	C7	H5	107.243	H4	C7	H6	108.436
H5	C7	H6	108.517	C7	C1	C10	121.121
H8	C10	H9	107.967	H8	C10	C13	111.522
H9	C10	C13	112.222	C10	C13	H11	108.838
C10	C13	H12	112.711	C10	C13	C16	104.938
H11	C13	H12	108.856	H11	C13	C16	108.782
H12	C13	C16	112.566	C13	C16	H14	111.168
C13	C16	H15	111.834	H14	C16	H15	107.886

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	C	0.030
2	H	0.189
3	C	-0.185
4	H	0.217
5	H	0.217
6	H	0.214
7	C	-0.651
8	H	0.217
9	H	0.210
10	C	-0.445
11	H	0.221
12	H	0.207
13	C	-0.418
14	H	0.218
15	H	0.212
16	C	-0.453

	x	y	z	Total
	-0.166	-0.196	0.070	0.266
CHELPG
AIM
ESP

	x	y	z
x	9.898	0.880	0.092
y	0.880	9.107	-0.111
z	0.092	-0.111	6.294

<r²>	170.300
(<r²>)^1/2	13.050

All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)